mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-16 17:48:32 +02:00
169 lines
3.9 KiB
OCaml
169 lines
3.9 KiB
OCaml
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open Qputils;;
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open Qptypes;;
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open Core.Std;;
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type input_action =
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| Basis
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| Nuclei
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| Charge
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| Multiplicity
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| Electrons
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;;
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let create_i_action = function
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| "basis" -> Basis
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| "nucl" -> Nuclei
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| "charge" -> Charge
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| "mult" -> Multiplicity
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| "elec" -> Electrons
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| _ -> raise (Failure "Action should be:
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* basis
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* nucl
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* charge
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* mult
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* elec
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")
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;;
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let spec =
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let open Command.Spec in
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empty
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+> flag "i" (optional string)
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~doc:"Prints input data"
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+> flag "o" (optional string)
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~doc:"Prints output data"
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+> anon ("ezfio_file" %: string)
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;;
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let run_i ~action ezfio_filename =
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let action = create_i_action action in
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if (not (Sys.file_exists_exn ezfio_filename)) then
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failwith (ezfio_filename^" does not exists");
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Ezfio.set_file ezfio_filename;
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let print_basis () =
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Printf.printf "%s\n" (Ezfio.get_ao_basis_ao_basis ())
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in
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let compute_charge () =
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let nucl_charge = Ezfio.((get_nuclei_nucl_charge ()).data)
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|> Ezfio.flattened_ezfio_data |> Array.map ~f:(Float.to_int)
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and n_alpha = Ezfio.get_electrons_elec_alpha_num ()
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and n_beta = Ezfio.get_electrons_elec_beta_num ()
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in Array.fold ~init:(-n_alpha-n_beta) ~f:(fun x y -> x+y) nucl_charge
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in
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let compute_multiplicity () =
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let n_alpha = Positive_int.of_int (Ezfio.get_electrons_elec_alpha_num ())
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and n_beta = Positive_int.of_int (Ezfio.get_electrons_elec_beta_num ())
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in Multiplicity.of_alpha_beta n_alpha n_beta
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in
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let create_molecule () =
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let nucl_num = Ezfio.get_nuclei_nucl_num ()
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and nucl_charge = Ezfio.((get_nuclei_nucl_charge ()).data)
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|> Ezfio.flattened_ezfio_data
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and nucl_coord = Ezfio.((get_nuclei_nucl_coord ()).data )
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|> Ezfio.flattened_ezfio_data
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in
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let nucl_label =
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if (Ezfio.has_nuclei_nucl_label ()) then
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Ezfio.((get_nuclei_nucl_label ()).data) |> Ezfio.flattened_ezfio_data
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else
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Array.map ~f:(fun x-> x
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|> Float.to_int
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|> Element.of_charge
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|> Element.to_string ) nucl_charge
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in
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let buffer = ref "" in
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for i=0 to (nucl_num-1) do
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buffer := !buffer ^ (Printf.sprintf "%s %f %f %f %f\n"
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nucl_label.(i)
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nucl_charge.(i)
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nucl_coord.(i)
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nucl_coord.(i+nucl_num)
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nucl_coord.(i+nucl_num+nucl_num)
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)
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done ;
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let charge = compute_charge () in
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let mult = compute_multiplicity () in
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Molecule.of_xyz_string ~charge:charge ~multiplicity:mult !buffer
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in
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let print_nuclei () =
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let molecule = create_molecule () in
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print_endline (Molecule.to_string molecule)
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and print_charge () =
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let molecule = create_molecule () in
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Printf.printf "%s" (Charge.to_string (Molecule.get_charge molecule))
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and print_multiplicity () =
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let molecule = create_molecule () in
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Printf.printf "%s" (Multiplicity.to_string (Molecule.get_multiplicity
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molecule))
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and print_electrons () = ()
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in
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match action with
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| Basis -> print_basis ()
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| Nuclei -> print_nuclei ()
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| Charge -> print_charge ()
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| Multiplicity -> print_multiplicity ()
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| Electrons -> print_electrons ()
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;;
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let run_o ~action ezfio_filename =
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if (not (Sys.file_exists_exn ezfio_filename)) then
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failwith (ezfio_filename^" does not exists");
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(* Open EZFIO *)
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Ezfio.set_file ezfio_filename;
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;;
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let command =
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Command.basic
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~summary: "Quantum Package command"
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~readme:(fun () ->
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"
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Prints data contained into the EZFIO file.
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Input data :
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* basis
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* nuclei
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* charge
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* multiplicity
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* electrons
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Output data :
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*
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")
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spec
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(fun i o ezfio_file () ->
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match (i,o) with
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| (Some i, None) -> run_i ~action:i ezfio_file
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| (None, Some o) -> run_o ~action:o ezfio_file
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| (Some _, Some _) ->
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raise (Failure "Error : please specify -i or -o but not both.")
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| (None, None) ->
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raise (Failure "Error : please specify -i or -o.")
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)
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;;
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let () =
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Command.run command
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;;
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